| 1544249-94-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• CAS: 1544249-94-6
• 化学式: C₂₁H₂₈ClN₃O₄S
• 分子量: 453.99
• InChiKey: SUFDMCMHCQSNBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  79.81
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 作用下， 以 1,4-二氧六环 、 乙酸乙酯 为溶剂， 生成
  参考文献：
  名称：

  IOP-lowering effect of isoquinoline-5-sulfonamide compounds in ocular normotensive monkeys

  摘要：

  Rho-associated coiled coil-formed protein kinase (ROCK) inhibitors are under development as a new class of antiglaucoma agents. Based on the potent ROCK inhibitor H-1152, previously developed by us, we explored the possibility of related compounds as antiglaucoma agents and synthesized seven types of H-1152-inspired isoquinoline-5-sulfonamide compounds (H-0103-H-0107, H-1001, H-1005). Although all of these compounds potently inhibited ROCK (IC50 = 18-48 nM), only H-0104 and H-0106 exerted strong intraocular pressure (IOP)-lowering effects into the eyes of monkeys. These results suggested the possibility that there is no direct relationship between ROCK inhibition and IOP-lowering effects, indicating that the initial screening of compounds based on ROCK inhibitory activity may be an unsuitable strategy for developing antiglaucoma agents with potent IOP-lowering effects. (C) 2014 Elsevier Ltd. All rights rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.085
• 作为产物：
  描述：

  4-aminopentanoic acid 在 咪唑 、 sodium tetrahydroborate 、 偶氮二甲酸二异丙酯 、 palladium on activated charcoal 、 四丁基氟化铵 、 氢气 、 三乙胺 、 三苯基膦 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 为溶剂， 生成
  参考文献：
  名称：

  IOP-lowering effect of isoquinoline-5-sulfonamide compounds in ocular normotensive monkeys

  摘要：

  Rho-associated coiled coil-formed protein kinase (ROCK) inhibitors are under development as a new class of antiglaucoma agents. Based on the potent ROCK inhibitor H-1152, previously developed by us, we explored the possibility of related compounds as antiglaucoma agents and synthesized seven types of H-1152-inspired isoquinoline-5-sulfonamide compounds (H-0103-H-0107, H-1001, H-1005). Although all of these compounds potently inhibited ROCK (IC50 = 18-48 nM), only H-0104 and H-0106 exerted strong intraocular pressure (IOP)-lowering effects into the eyes of monkeys. These results suggested the possibility that there is no direct relationship between ROCK inhibition and IOP-lowering effects, indicating that the initial screening of compounds based on ROCK inhibitory activity may be an unsuitable strategy for developing antiglaucoma agents with potent IOP-lowering effects. (C) 2014 Elsevier Ltd. All rights rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.085